==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COAGULATION INHIBITOR 19-DEC-88 2HIR . COMPND 2 MOLECULE: HIRUDIN VARIANT-1; . SOURCE 2 ORGANISM_SCIENTIFIC: HIRUDO MEDICINALIS; . AUTHOR G.M.CLORE,A.M.GRONENBORN . 49 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3463.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 53.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 7 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A V 0 0 168 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.9 -14.1 3.9 -4.3 2 2 A V - 0 0 126 1,-0.1 12,-0.1 19,-0.0 11,-0.0 -0.737 360.0-174.1-117.2 166.0 -11.4 5.4 -2.1 3 3 A Y - 0 0 95 -2,-0.3 2,-0.3 10,-0.0 11,-0.2 0.302 25.7-120.2-120.1-110.5 -9.2 4.2 0.7 4 4 A T - 0 0 66 9,-0.4 11,-1.3 15,-0.0 2,-0.3 -0.948 43.4 -49.5 173.2 178.7 -6.9 6.3 2.7 5 5 A D - 0 0 107 -2,-0.3 11,-0.1 9,-0.2 14,-0.0 -0.520 63.8-108.2 -76.5 130.2 -3.2 6.5 3.6 6 6 A a - 0 0 20 -2,-0.3 3,-0.1 1,-0.1 -1,-0.1 0.143 22.7-165.9 -40.6 168.1 -1.6 3.3 4.7 7 7 A T S S+ 0 0 112 1,-0.3 2,-0.2 -3,-0.1 -1,-0.1 0.122 74.4 31.6-143.7 11.8 -0.7 2.8 8.2 8 8 A E S > S- 0 0 125 39,-0.0 3,-1.4 0, 0.0 -1,-0.3 -0.780 85.0-105.8-173.9 125.8 1.5 -0.2 7.8 9 9 A S T 3 S+ 0 0 53 -2,-0.2 20,-0.3 1,-0.2 3,-0.1 0.006 99.0 46.8 -47.1 158.1 3.8 -1.5 5.0 10 10 A G T 3 S+ 0 0 9 18,-2.2 35,-0.7 1,-0.3 18,-0.4 0.027 79.8 120.8 95.6 -28.3 2.5 -4.5 3.0 11 11 A Q B < -a 45 0A 7 -3,-1.4 17,-3.2 16,-0.2 -1,-0.3 -0.006 43.0-165.3 -61.9 176.9 -1.0 -3.0 2.4 12 12 A N S S+ 0 0 3 33,-0.9 12,-1.0 15,-0.2 14,-0.2 0.302 71.2 55.9-156.5 20.2 -2.2 -2.5 -1.3 13 13 A L S S+ 0 0 4 32,-0.2 -9,-0.4 10,-0.2 2,-0.2 0.138 89.7 93.1-134.1 16.0 -5.2 -0.3 -1.7 14 14 A a S S- 0 0 0 -11,-0.2 2,-3.1 7,-0.1 8,-2.0 -0.469 99.2 -75.5-102.0-179.6 -3.9 2.7 0.2 15 15 A L B S+B 21 0B 38 -11,-1.3 6,-0.2 6,-0.2 3,-0.1 -0.405 75.7 144.9 -77.8 72.7 -2.0 5.7 -1.0 16 16 A b + 0 0 1 -2,-3.1 2,-0.8 4,-0.5 -1,-0.2 0.967 58.4 37.8 -77.7 -82.9 1.0 3.8 -1.5 17 17 A E S > S- 0 0 124 -3,-0.3 3,-1.3 3,-0.2 -1,-0.2 -0.607 134.4 -45.2 -74.8 110.9 2.9 5.2 -4.5 18 18 A G T 3 S- 0 0 62 -2,-0.8 20,-0.0 1,-0.2 0, 0.0 -0.252 110.4 -39.9 60.3-154.6 2.3 8.9 -4.2 19 19 A S T 3 S+ 0 0 94 2,-0.1 -1,-0.2 -14,-0.0 2,-0.2 0.410 118.3 106.5 -82.8 5.6 -1.3 9.8 -3.4 20 20 A N S < S- 0 0 118 -3,-1.3 -4,-0.5 -5,-0.1 2,-0.2 -0.522 77.4-111.7 -86.4 149.0 -2.2 7.1 -5.8 21 21 A V B -B 15 0B 61 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.1 -0.565 24.0-136.9 -82.7 144.6 -3.6 3.8 -4.6 22 22 A c - 0 0 20 -8,-2.0 2,-0.2 -2,-0.2 -10,-0.1 0.391 38.5 -82.8 -71.1-144.7 -1.6 0.7 -5.0 23 23 A G > - 0 0 24 -12,-0.1 3,-0.7 17,-0.0 -10,-0.2 -0.497 27.8-126.6-141.3 82.9 -3.2 -2.5 -6.2 24 24 A Q T 3 S+ 0 0 137 -12,-1.0 3,-0.1 1,-0.3 -11,-0.1 0.287 106.3 40.4 -19.2 126.0 -5.2 -5.0 -4.2 25 25 A G T 3 S+ 0 0 44 1,-0.6 17,-0.8 17,-0.2 -1,-0.3 0.182 111.7 80.2 102.3 -11.5 -3.6 -8.3 -4.9 26 26 A N S < S- 0 0 56 -3,-0.7 18,-1.1 -14,-0.2 -1,-0.6 -0.395 77.1-124.0-110.1-169.7 -0.3 -6.5 -4.7 27 27 A K - 0 0 69 13,-0.4 13,-0.8 16,-0.2 -16,-0.2 -0.982 14.7-159.0-144.4 130.9 1.7 -5.4 -1.7 28 28 A b E -C 39 0C 0 -17,-3.2 -18,-2.2 -18,-0.4 2,-0.3 -0.575 7.5-151.5 -99.6 168.3 3.0 -2.0 -0.7 29 29 A I E -C 38 0C 28 9,-2.8 9,-2.3 -20,-0.3 2,-0.5 -0.910 4.5-154.7-146.0 119.9 5.8 -1.2 1.5 30 30 A L S S+ 0 0 48 -2,-0.3 7,-0.3 7,-0.3 6,-0.3 -0.791 80.3 9.4 -91.5 126.6 6.5 1.8 3.8 31 31 A G + 0 0 48 4,-0.9 2,-0.4 -2,-0.5 5,-0.3 0.936 66.9 174.9 71.2 90.1 10.1 2.4 4.5 32 32 A S S > S- 0 0 42 3,-0.4 3,-0.6 -3,-0.2 -1,-0.2 -0.740 76.2 -53.7-127.9 82.4 12.3 0.1 2.3 33 33 A D T 3 S- 0 0 171 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 0.906 134.5 -17.1 52.5 42.7 16.0 1.1 2.9 34 34 A G T 3 S+ 0 0 60 1,-0.1 2,-1.1 -4,-0.0 -1,-0.3 0.218 111.6 109.1 114.8 -16.9 14.8 4.6 2.1 35 35 A E < - 0 0 86 -3,-0.6 -4,-0.9 1,-0.1 -3,-0.4 -0.790 44.2-169.9 -98.0 95.7 11.5 4.1 0.3 36 36 A K S S+ 0 0 175 -2,-1.1 2,-0.2 -5,-0.3 -1,-0.1 0.508 82.0 15.4 -62.8 1.9 9.0 5.4 2.7 37 37 A N + 0 0 45 -7,-0.3 2,-0.3 -5,-0.1 -7,-0.3 -0.676 68.0 169.0 179.6 111.8 6.5 3.9 0.3 38 38 A Q E -C 29 0C 73 -9,-2.3 -9,-2.8 -3,-0.2 2,-0.5 -0.914 27.3-140.3-127.6 161.2 6.9 1.4 -2.5 39 39 A c E +C 28 0C 31 -2,-0.3 2,-0.7 -11,-0.3 -11,-0.3 -0.624 34.0 164.9-123.0 71.1 4.2 -0.5 -4.5 40 40 A V - 0 0 60 -13,-0.8 -13,-0.4 -2,-0.5 -2,-0.1 -0.786 37.5-117.8-101.8 113.1 5.5 -4.0 -5.0 41 41 A T + 0 0 93 -2,-0.7 -15,-0.2 -15,-0.3 2,-0.2 0.176 61.7 104.3 -31.1 158.7 3.1 -6.7 -6.1 42 42 A G S S- 0 0 27 -17,-0.8 2,-1.1 -30,-0.0 -17,-0.2 -0.578 80.3 -63.2 135.6 159.5 2.6 -9.6 -3.7 43 43 A E S S+ 0 0 196 -2,-0.2 -16,-0.2 1,-0.1 -17,-0.1 -0.630 70.3 142.6 -78.1 102.6 -0.0 -10.9 -1.3 44 44 A G - 0 0 34 -2,-1.1 -33,-0.2 -18,-1.1 -17,-0.1 0.573 53.6 -71.3-104.4-104.6 -0.2 -8.2 1.4 45 45 A T B -a 11 0A 62 -35,-0.7 2,-1.6 -19,-0.3 -33,-0.9 -0.943 29.9-112.1-160.6 137.9 -3.5 -7.3 3.0 46 46 A P - 0 0 89 0, 0.0 -35,-0.1 0, 0.0 0, 0.0 -0.572 50.0-117.2 -68.9 91.7 -6.7 -5.4 2.0 47 47 A K - 0 0 25 -2,-1.6 -23,-0.0 -39,-0.1 -37,-0.0 -0.010 38.6-146.4 -33.9 97.7 -6.1 -2.4 4.3 48 48 A P 0 0 94 0, 0.0 -1,-0.0 0, 0.0 -3,-0.0 -0.018 360.0 360.0 -66.2 176.2 -9.2 -2.9 6.6 49 49 A Q 0 0 233 -46,-0.0 -46,-0.0 0, 0.0 0, 0.0 0.267 360.0 360.0 -65.8 360.0 -11.1 0.0 8.1